tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate

C23H27FN4O5S — CID 71603973

IUPACtert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate
SMILESCC(C)NC(=O)c1nn(-c2ccc(OCCF)cc2)c(=O)c2c(NC(=O)OC(C)(C)C)scc12
InChIInChI=1S/C23H27FN4O5S/c1-13(2)25-19(29)18-16-12-34-20(26-22(31)33-23(3,4)5)17(16)21(30)28(27-18)14-6-8-15(9-7-14)32-11-10-24/h6-9,12-13H,10-11H2,1-5H3,(H,25,29)(H,26,31)
InChIKeyWBLJWLPCKPWIHZ-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate

tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate (PubChem CID 71603973) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate
PubChem CID71603973
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Nametert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate
SMILESCC(C)NC(=O)c1nn(-c2ccc(OCCF)cc2)c(=O)c2c(NC(=O)OC(C)(C)C)scc12
InChIInChI=1S/C23H27FN4O5S/c1-13(2)25-19(29)18-16-12-34-20(26-22(31)33-23(3,4)5)17(16)21(30)28(27-18)14-6-8-15(9-7-14)32-11-10-24/h6-9,12-13H,10-11H2,1-5H3,(H,25,29)(H,26,31)
InChIKeyWBLJWLPCKPWIHZ-UHFFFAOYSA-N
XLogP4.28
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate (CID 71603973) is tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate is CC(C)NC(=O)c1nn(-c2ccc(OCCF)cc2)c(=O)c2c(NC(=O)OC(C)(C)C)scc12.
What is the InChIKey of tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate?
The InChIKey is WBLJWLPCKPWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-13(2)25-19(29)18-16-12-34-20(26-22(31)33-23(3,4)5)17(16)21(30)28(27-18)14-6-8-15(9-7-14)32-11-10-24/h6-9,12-13H,10-11H2,1-5H3,(H,25,29)(H,26,31).
What are the key properties of tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate?
tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate has a molecular weight of 490.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate is sourced from PubChem (CID 71603973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).